REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vyi_1_B DATA FIRST_RESID 86 DATA SEQUENCE EDSAEAERLK TEGNEQMKVE NFEAAVHFYG KAIELNPANA VYFCNRAAAY DATA SEQUENCE SKLGNYAGAV QDCERAICID PAYSKAYGRM GLALSSLNKH VEAVAYYKKA DATA SEQUENCE LELDPDNETY KSNLKIAELK LREA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 86 E HA 0.000 nan 4.350 nan 0.000 0.291 86 E C 0.000 176.615 176.600 0.025 0.000 1.382 86 E CA 0.000 56.412 56.400 0.021 0.000 0.976 86 E CB 0.000 29.712 29.700 0.020 0.000 0.812 87 D N 0.950 121.367 120.400 0.029 0.000 2.137 87 D HA -0.025 4.611 4.640 -0.006 0.000 0.202 87 D C 1.928 178.257 176.300 0.050 0.000 0.970 87 D CA 1.880 55.900 54.000 0.034 0.000 0.837 87 D CB -0.221 40.600 40.800 0.036 0.000 0.981 87 D HN 0.177 nan 8.370 nan 0.000 0.475 88 S N -0.099 115.635 115.700 0.056 0.000 2.383 88 S HA -0.094 4.373 4.470 -0.006 0.000 0.227 88 S C 1.973 176.618 174.600 0.075 0.000 1.026 88 S CA 1.332 59.578 58.200 0.077 0.000 0.981 88 S CB -0.127 63.110 63.200 0.061 0.000 0.818 88 S HN 0.223 nan 8.310 nan 0.000 0.472 89 A N 0.987 123.837 122.820 0.050 0.000 1.873 89 A HA -0.035 4.282 4.320 -0.006 0.000 0.215 89 A C 2.074 179.678 177.584 0.035 0.000 1.186 89 A CA 1.606 53.667 52.037 0.041 0.000 0.616 89 A CB -0.866 18.151 19.000 0.028 0.000 0.823 89 A HN 0.721 nan 8.150 nan 0.000 0.442 90 E N -0.103 120.114 120.200 0.028 0.000 2.110 90 E HA -0.118 4.228 4.350 -0.006 0.000 0.193 90 E C 2.117 178.721 176.600 0.006 0.000 0.988 90 E CA 0.932 57.342 56.400 0.017 0.000 0.804 90 E CB -0.232 29.477 29.700 0.016 0.000 0.745 90 E HN 0.534 nan 8.360 nan 0.000 0.458 91 A N 1.331 124.160 122.820 0.015 0.000 1.908 91 A HA -0.208 4.108 4.320 -0.006 0.000 0.218 91 A C 2.034 179.582 177.584 -0.059 0.000 1.181 91 A CA 1.497 53.514 52.037 -0.033 0.000 0.627 91 A CB -0.447 18.599 19.000 0.078 0.000 0.818 91 A HN 0.209 nan 8.150 nan 0.000 0.445 92 E N -0.016 120.222 120.200 0.064 0.000 2.077 92 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 92 E C 2.267 178.877 176.600 0.016 0.000 0.989 92 E CA 0.934 57.387 56.400 0.090 0.000 0.800 92 E CB -0.346 29.416 29.700 0.102 0.000 0.746 92 E HN 0.623 nan 8.360 nan 0.000 0.452 93 R N 0.250 120.748 120.500 -0.004 0.000 2.081 93 R HA -0.066 4.271 4.340 -0.006 0.000 0.235 93 R C 2.662 178.918 176.300 -0.073 0.000 1.131 93 R CA 0.927 57.009 56.100 -0.031 0.000 0.960 93 R CB -0.480 29.810 30.300 -0.018 0.000 0.856 93 R HN 0.170 nan 8.270 nan 0.000 0.436 94 L N 1.117 122.309 121.223 -0.052 0.000 2.046 94 L HA -0.177 4.159 4.340 -0.006 0.000 0.208 94 L C 2.764 179.574 176.870 -0.100 0.000 1.077 94 L CA 1.404 56.231 54.840 -0.021 0.000 0.747 94 L CB -0.497 41.581 42.059 0.032 0.000 0.896 94 L HN 0.195 nan 8.230 nan 0.000 0.432 95 K N -0.047 120.286 120.400 -0.111 0.000 2.063 95 K HA -0.189 4.128 4.320 -0.006 0.000 0.208 95 K C 1.952 178.580 176.600 0.047 0.000 1.048 95 K CA 2.019 58.313 56.287 0.012 0.000 0.928 95 K CB -0.200 32.310 32.500 0.015 0.000 0.713 95 K HN 0.185 nan 8.250 nan 0.000 0.442 96 T N 0.951 115.492 114.554 -0.023 0.000 2.759 96 T HA -0.150 4.196 4.350 -0.006 0.000 0.269 96 T C 1.630 176.229 174.700 -0.168 0.000 1.042 96 T CA 1.766 63.838 62.100 -0.047 0.000 1.140 96 T CB -0.227 68.611 68.868 -0.050 0.000 0.864 96 T HN 0.387 nan 8.240 nan 0.000 0.455 97 E N 1.008 121.003 120.200 -0.342 0.000 2.152 97 E HA 0.021 4.367 4.350 -0.006 0.000 0.192 97 E C 2.290 178.481 176.600 -0.681 0.000 0.983 97 E CA 1.214 57.232 56.400 -0.636 0.000 0.818 97 E CB -0.869 28.151 29.700 -1.132 0.000 0.758 97 E HN 0.448 nan 8.360 nan 0.000 0.467 98 G N 0.552 109.024 108.800 -0.547 0.000 2.418 98 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.217 98 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.217 98 G C 1.567 176.273 174.900 -0.324 0.000 1.158 98 G CA 0.829 45.552 45.100 -0.628 0.000 0.771 98 G HN 0.240 nan 8.290 nan 0.000 0.545 99 N N 0.850 119.527 118.700 -0.039 0.000 2.104 99 N HA -0.071 4.666 4.740 -0.006 0.000 0.190 99 N C 2.132 177.638 175.510 -0.008 0.000 1.024 99 N CA 1.010 54.118 53.050 0.097 0.000 0.853 99 N CB -0.235 38.320 38.487 0.113 0.000 1.008 99 N HN 0.256 nan 8.380 nan 0.000 0.424 100 E N 0.795 120.936 120.200 -0.098 0.000 2.110 100 E HA -0.130 4.216 4.350 -0.006 0.000 0.193 100 E C 1.818 178.351 176.600 -0.111 0.000 0.988 100 E CA 0.770 57.105 56.400 -0.108 0.000 0.804 100 E CB -0.106 29.498 29.700 -0.160 0.000 0.745 100 E HN 0.421 nan 8.360 nan 0.000 0.458 101 Q N -0.317 119.396 119.800 -0.144 0.000 2.119 101 Q HA -0.020 4.317 4.340 -0.006 0.000 0.201 101 Q C 2.181 178.110 176.000 -0.117 0.000 0.972 101 Q CA 0.741 56.472 55.803 -0.119 0.000 0.847 101 Q CB -0.255 28.435 28.738 -0.079 0.000 0.903 101 Q HN 0.306 nan 8.270 nan 0.000 0.433 102 M N 0.795 120.372 119.600 -0.038 0.000 2.080 102 M HA -0.178 4.298 4.480 -0.006 0.000 0.260 102 M C 1.936 178.231 176.300 -0.008 0.000 1.068 102 M CA 1.530 56.860 55.300 0.051 0.000 1.109 102 M CB -0.810 31.911 32.600 0.202 0.000 1.342 102 M HN 0.162 nan 8.290 nan 0.000 0.405 103 K N 0.168 120.565 120.400 -0.006 0.000 2.074 103 K HA -0.138 4.178 4.320 -0.006 0.000 0.209 103 K C 1.559 178.127 176.600 -0.054 0.000 1.048 103 K CA 1.750 58.031 56.287 -0.010 0.000 0.926 103 K CB -0.455 32.037 32.500 -0.013 0.000 0.713 103 K HN 0.437 nan 8.250 nan 0.000 0.444 104 V N -1.404 118.448 119.914 -0.104 0.000 3.499 104 V HA 0.142 4.258 4.120 -0.006 0.000 0.308 104 V C -0.217 175.742 176.094 -0.226 0.000 1.319 104 V CA -0.079 62.146 62.300 -0.125 0.000 1.194 104 V CB -0.878 30.882 31.823 -0.105 0.000 1.072 104 V HN 0.308 nan 8.190 nan 0.000 0.426 105 E N 0.406 120.390 120.200 -0.361 0.000 2.586 105 E HA -0.252 4.095 4.350 -0.006 0.000 0.259 105 E C 0.197 176.185 176.600 -1.019 0.000 1.107 105 E CA 0.780 56.668 56.400 -0.852 0.000 0.754 105 E CB -1.379 28.043 29.700 -0.464 0.000 1.335 105 E HN 0.755 nan 8.360 nan 0.000 0.411 106 N N 0.385 118.716 118.700 -0.615 0.000 3.083 106 N HA 0.114 4.850 4.740 -0.006 0.000 0.260 106 N C 0.266 175.606 175.510 -0.283 0.000 1.163 106 N CA -0.164 52.668 53.050 -0.363 0.000 1.060 106 N CB -0.063 38.320 38.487 -0.174 0.000 1.345 106 N HN 0.030 nan 8.380 nan 0.000 0.515 107 F N 0.979 120.940 119.950 0.018 0.000 2.216 107 F HA -0.051 4.474 4.527 -0.004 0.000 0.300 107 F C 1.923 177.729 175.800 0.009 0.000 1.085 107 F CA 0.764 58.777 58.000 0.022 0.000 1.326 107 F CB -0.152 38.869 39.000 0.035 0.000 1.027 107 F HN 0.351 nan 8.300 nan 0.000 0.497 108 E N 0.466 120.755 120.200 0.149 0.000 2.072 108 E HA -0.123 4.223 4.350 -0.006 0.000 0.191 108 E C 2.403 179.026 176.600 0.039 0.000 0.985 108 E CA 1.217 57.670 56.400 0.089 0.000 0.801 108 E CB -0.518 29.215 29.700 0.055 0.000 0.750 108 E HN 0.313 nan 8.360 nan 0.000 0.452 109 A N 1.099 123.925 122.820 0.010 0.000 1.898 109 A HA -0.058 4.258 4.320 -0.006 0.000 0.216 109 A C 2.370 180.006 177.584 0.087 0.000 1.181 109 A CA 1.672 53.714 52.037 0.008 0.000 0.620 109 A CB -0.819 18.206 19.000 0.042 0.000 0.819 109 A HN 0.286 nan 8.150 nan 0.000 0.442 110 A N -0.521 122.316 122.820 0.029 0.000 1.902 110 A HA -0.024 4.292 4.320 -0.006 0.000 0.217 110 A C 2.215 179.663 177.584 -0.227 0.000 1.181 110 A CA 1.782 53.728 52.037 -0.152 0.000 0.623 110 A CB -0.988 17.968 19.000 -0.073 0.000 0.818 110 A HN 0.391 nan 8.150 nan 0.000 0.443 111 V N 0.051 119.941 119.914 -0.040 0.000 2.392 111 V HA -0.298 3.818 4.120 -0.006 0.000 0.249 111 V C 2.551 178.601 176.094 -0.073 0.000 1.059 111 V CA 2.262 64.517 62.300 -0.075 0.000 1.051 111 V CB -0.977 30.782 31.823 -0.107 0.000 0.658 111 V HN 0.815 nan 8.190 nan 0.000 0.455 112 H N -0.648 118.322 119.070 -0.167 0.000 2.321 112 H HA -0.179 4.373 4.556 -0.006 0.000 0.300 112 H C 2.301 177.443 175.328 -0.310 0.000 1.087 112 H CA 2.323 58.220 56.048 -0.252 0.000 1.319 112 H CB -0.236 29.309 29.762 -0.362 0.000 1.379 112 H HN 0.402 nan 8.280 nan 0.000 0.501 113 F N 0.242 120.110 119.950 -0.138 0.000 2.134 113 F HA -0.161 4.363 4.527 -0.005 0.000 0.299 113 F C 2.651 178.281 175.800 -0.284 0.000 1.097 113 F CA 1.215 59.074 58.000 -0.235 0.000 1.264 113 F CB -1.054 37.778 39.000 -0.280 0.000 1.001 113 F HN 0.190 nan 8.300 nan 0.000 0.479 114 Y N -0.474 119.806 120.300 -0.033 0.000 2.224 114 Y HA -0.176 4.371 4.550 -0.005 0.000 0.289 114 Y C 2.680 178.424 175.900 -0.259 0.000 1.146 114 Y CA 0.457 58.446 58.100 -0.184 0.000 1.182 114 Y CB -0.957 37.416 38.460 -0.145 0.000 0.983 114 Y HN 0.079 nan 8.280 nan 0.000 0.524 115 G N 0.269 109.015 108.800 -0.090 0.000 2.418 115 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.217 115 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.217 115 G C 1.688 176.473 174.900 -0.191 0.000 1.158 115 G CA 0.767 45.778 45.100 -0.148 0.000 0.771 115 G HN 0.160 nan 8.290 nan 0.000 0.545 116 K N 0.913 121.158 120.400 -0.259 0.000 2.148 116 K HA 0.128 4.444 4.320 -0.006 0.000 0.204 116 K C 2.819 179.318 176.600 -0.169 0.000 1.050 116 K CA 1.033 57.187 56.287 -0.221 0.000 0.942 116 K CB -0.622 31.729 32.500 -0.249 0.000 0.724 116 K HN 0.276 nan 8.250 nan 0.000 0.446 117 A N 1.439 124.117 122.820 -0.237 0.000 1.898 117 A HA -0.091 4.225 4.320 -0.006 0.000 0.216 117 A C 2.252 179.685 177.584 -0.251 0.000 1.181 117 A CA 1.095 52.892 52.037 -0.400 0.000 0.620 117 A CB -0.533 17.916 19.000 -0.918 0.000 0.819 117 A HN 0.186 nan 8.150 nan 0.000 0.442 118 I N -0.242 120.211 120.570 -0.195 0.000 2.361 118 I HA -0.248 3.918 4.170 -0.006 0.000 0.251 118 I C 2.369 178.492 176.117 0.010 0.000 1.133 118 I CA 1.399 62.659 61.300 -0.066 0.000 1.413 118 I CB -0.434 37.417 38.000 -0.247 0.000 1.073 118 I HN 0.452 nan 8.210 nan 0.000 0.424 119 E N 0.776 120.958 120.200 -0.029 0.000 2.110 119 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 119 E C 2.291 178.903 176.600 0.021 0.000 0.988 119 E CA 1.125 57.523 56.400 -0.002 0.000 0.804 119 E CB -0.044 29.635 29.700 -0.035 0.000 0.745 119 E HN 0.502 nan 8.360 nan 0.000 0.458 120 L N 0.045 121.277 121.223 0.015 0.000 2.068 120 L HA -0.019 4.317 4.340 -0.006 0.000 0.204 120 L C 1.404 178.323 176.870 0.082 0.000 1.076 120 L CA 0.687 55.549 54.840 0.037 0.000 0.753 120 L CB -0.022 42.050 42.059 0.021 0.000 0.910 120 L HN 0.057 nan 8.230 nan 0.000 0.439 121 N N 0.428 119.214 118.700 0.143 0.000 2.716 121 N HA 0.171 4.907 4.740 -0.006 0.000 0.253 121 N C -2.201 173.450 175.510 0.235 0.000 1.170 121 N CA -1.205 51.959 53.050 0.190 0.000 0.807 121 N CB 1.610 40.245 38.487 0.247 0.000 1.183 121 N HN -0.104 nan 8.380 nan 0.000 0.524 122 P HA 0.073 nan 4.420 nan 0.000 0.249 122 P C 0.564 178.039 177.300 0.291 0.000 1.241 122 P CA 0.290 63.555 63.100 0.275 0.000 0.781 122 P CB 0.306 32.159 31.700 0.255 0.000 1.088 123 A N -0.571 122.337 122.820 0.147 0.000 2.275 123 A HA 0.064 4.381 4.320 -0.006 0.000 0.212 123 A C 0.985 178.567 177.584 -0.003 0.000 1.201 123 A CA -0.033 52.050 52.037 0.077 0.000 0.843 123 A CB -0.639 18.384 19.000 0.038 0.000 0.873 123 A HN 0.078 nan 8.150 nan 0.000 0.492 124 N N 0.646 119.274 118.700 -0.120 0.000 2.485 124 N HA 0.427 5.163 4.740 -0.006 0.000 0.243 124 N C 1.002 176.406 175.510 -0.176 0.000 0.987 124 N CA 0.539 53.363 53.050 -0.376 0.000 0.940 124 N CB 1.402 39.230 38.487 -1.099 0.000 1.122 124 N HN 0.122 nan 8.380 nan 0.000 0.509 125 A N 3.471 126.295 122.820 0.006 0.000 1.986 125 A HA -0.138 4.178 4.320 -0.006 0.000 0.220 125 A C 1.977 179.742 177.584 0.300 0.000 1.171 125 A CA 1.560 53.733 52.037 0.227 0.000 0.640 125 A CB -0.418 18.701 19.000 0.199 0.000 0.811 125 A HN 0.519 nan 8.150 nan 0.000 0.451 126 V N -0.974 118.995 119.914 0.091 0.000 2.392 126 V HA -0.297 3.819 4.120 -0.006 0.000 0.249 126 V C 2.396 178.555 176.094 0.109 0.000 1.059 126 V CA 1.918 64.316 62.300 0.164 0.000 1.051 126 V CB -1.189 30.654 31.823 0.032 0.000 0.658 126 V HN 0.652 nan 8.190 nan 0.000 0.455 127 Y N -0.555 119.702 120.300 -0.071 0.000 2.181 127 Y HA -0.131 4.415 4.550 -0.006 0.000 0.288 127 Y C 2.296 177.970 175.900 -0.377 0.000 1.146 127 Y CA 0.796 58.719 58.100 -0.295 0.000 1.164 127 Y CB -1.374 36.866 38.460 -0.367 0.000 0.982 127 Y HN 0.247 nan 8.280 nan 0.000 0.515 128 F N -1.660 118.337 119.950 0.080 0.000 2.146 128 F HA -0.151 4.373 4.527 -0.005 0.000 0.298 128 F C 2.772 178.538 175.800 -0.057 0.000 1.096 128 F CA 1.309 59.319 58.000 0.017 0.000 1.275 128 F CB -1.208 37.808 39.000 0.028 0.000 1.008 128 F HN 0.094 nan 8.300 nan 0.000 0.480 129 C N 0.661 120.035 119.300 0.122 0.000 2.425 129 C HA -0.162 4.294 4.460 -0.006 0.000 0.277 129 C C 2.783 177.712 174.990 -0.101 0.000 1.280 129 C CA 1.388 60.379 59.018 -0.046 0.000 1.744 129 C CB -1.301 26.340 27.740 -0.167 0.000 1.989 129 C HN 0.412 nan 8.230 nan 0.000 0.491 130 N N 0.467 119.043 118.700 -0.207 0.000 2.142 130 N HA -0.087 4.649 4.740 -0.006 0.000 0.186 130 N C 1.953 177.199 175.510 -0.440 0.000 1.023 130 N CA 1.039 53.831 53.050 -0.431 0.000 0.852 130 N CB -0.656 37.267 38.487 -0.941 0.000 0.998 130 N HN 0.606 nan 8.380 nan 0.000 0.424 131 R N 0.758 120.991 120.500 -0.444 0.000 2.081 131 R HA -0.012 4.324 4.340 -0.006 0.000 0.235 131 R C 1.967 178.180 176.300 -0.145 0.000 1.131 131 R CA 1.319 57.308 56.100 -0.185 0.000 0.960 131 R CB -0.228 29.963 30.300 -0.182 0.000 0.856 131 R HN 0.176 nan 8.270 nan 0.000 0.436 132 A N 0.788 123.602 122.820 -0.010 0.000 1.917 132 A HA -0.201 4.115 4.320 -0.006 0.000 0.219 132 A C 2.361 179.987 177.584 0.069 0.000 1.182 132 A CA 1.936 54.038 52.037 0.108 0.000 0.633 132 A CB -0.896 18.137 19.000 0.056 0.000 0.819 132 A HN 0.557 nan 8.150 nan 0.000 0.448 133 A N -0.382 122.447 122.820 0.015 0.000 1.902 133 A HA 0.156 4.473 4.320 -0.006 0.000 0.217 133 A C 2.499 180.087 177.584 0.007 0.000 1.181 133 A CA 2.152 54.205 52.037 0.026 0.000 0.623 133 A CB -0.954 18.071 19.000 0.043 0.000 0.818 133 A HN 1.086 nan 8.150 nan 0.000 0.443 134 A N -1.551 121.298 122.820 0.048 0.000 1.898 134 A HA -0.067 4.250 4.320 -0.006 0.000 0.216 134 A C 2.113 179.688 177.584 -0.016 0.000 1.181 134 A CA 1.316 53.388 52.037 0.058 0.000 0.620 134 A CB -0.836 18.268 19.000 0.172 0.000 0.819 134 A HN 0.641 nan 8.150 nan 0.000 0.442 135 Y N 0.326 120.616 120.300 -0.015 0.000 2.165 135 Y HA -0.230 4.316 4.550 -0.005 0.000 0.286 135 Y C 3.113 178.887 175.900 -0.210 0.000 1.155 135 Y CA 1.010 59.061 58.100 -0.082 0.000 1.164 135 Y CB -0.045 38.387 38.460 -0.047 0.000 0.978 135 Y HN 0.322 nan 8.280 nan 0.000 0.513 136 S N -0.183 115.515 115.700 -0.003 0.000 2.368 136 S HA -0.154 4.312 4.470 -0.006 0.000 0.225 136 S C 1.856 176.325 174.600 -0.218 0.000 1.030 136 S CA 0.967 59.106 58.200 -0.102 0.000 0.999 136 S CB -0.147 63.116 63.200 0.105 0.000 0.844 136 S HN 0.280 nan 8.310 nan 0.000 0.459 137 K N 1.111 121.322 120.400 -0.316 0.000 2.280 137 K HA 0.087 4.403 4.320 -0.006 0.000 0.202 137 K C 1.533 177.875 176.600 -0.430 0.000 1.047 137 K CA 0.703 56.641 56.287 -0.582 0.000 0.942 137 K CB -0.354 31.213 32.500 -1.555 0.000 0.739 137 K HN 0.394 nan 8.250 nan 0.000 0.457 138 L N -0.482 120.573 121.223 -0.279 0.000 2.592 138 L HA 0.088 4.424 4.340 -0.006 0.000 0.227 138 L C 1.068 177.819 176.870 -0.199 0.000 1.127 138 L CA 0.389 55.156 54.840 -0.121 0.000 0.884 138 L CB -0.027 42.042 42.059 0.018 0.000 1.065 138 L HN 0.330 nan 8.230 nan 0.000 0.457 139 G N 0.670 109.220 108.800 -0.416 0.000 2.159 139 G HA2 -0.356 3.600 3.960 -0.006 0.000 0.256 139 G HA3 -0.356 3.600 3.960 -0.006 0.000 0.256 139 G C 0.285 174.705 174.900 -0.799 0.000 0.977 139 G CA 0.302 44.986 45.100 -0.694 0.000 0.652 139 G HN 0.561 nan 8.290 nan 0.000 0.531 140 N N 0.006 118.372 118.700 -0.557 0.000 3.298 140 N HA 0.401 5.138 4.740 -0.006 0.000 0.292 140 N C 1.401 176.678 175.510 -0.388 0.000 1.271 140 N CA -0.563 52.250 53.050 -0.396 0.000 1.184 140 N CB -0.079 38.214 38.487 -0.323 0.000 1.452 140 N HN 0.444 nan 8.380 nan 0.000 0.534 141 Y N 0.861 121.112 120.300 -0.081 0.000 2.224 141 Y HA -0.182 4.364 4.550 -0.006 0.000 0.289 141 Y C 2.474 178.306 175.900 -0.114 0.000 1.146 141 Y CA 1.031 59.082 58.100 -0.081 0.000 1.182 141 Y CB -0.071 38.345 38.460 -0.074 0.000 0.983 141 Y HN 0.527 nan 8.280 nan 0.000 0.524 142 A N 0.632 123.444 122.820 -0.013 0.000 1.883 142 A HA -0.168 4.148 4.320 -0.006 0.000 0.217 142 A C 2.560 180.067 177.584 -0.129 0.000 1.186 142 A CA 1.937 53.934 52.037 -0.067 0.000 0.624 142 A CB -1.546 17.405 19.000 -0.082 0.000 0.822 142 A HN 0.481 nan 8.150 nan 0.000 0.444 143 G N -0.703 107.941 108.800 -0.261 0.000 2.418 143 G HA2 0.006 3.963 3.960 -0.006 0.000 0.217 143 G HA3 0.006 3.963 3.960 -0.006 0.000 0.217 143 G C 1.731 176.553 174.900 -0.130 0.000 1.158 143 G CA 1.479 46.333 45.100 -0.411 0.000 0.771 143 G HN 0.832 nan 8.290 nan 0.000 0.545 144 A N 0.138 122.943 122.820 -0.026 0.000 1.933 144 A HA 0.086 4.403 4.320 -0.006 0.000 0.218 144 A C 2.597 180.191 177.584 0.016 0.000 1.175 144 A CA 1.760 53.866 52.037 0.114 0.000 0.628 144 A CB -0.587 18.483 19.000 0.117 0.000 0.814 144 A HN 0.254 nan 8.150 nan 0.000 0.444 145 V N 0.015 119.904 119.914 -0.042 0.000 2.343 145 V HA -0.332 3.784 4.120 -0.006 0.000 0.247 145 V C 2.641 178.674 176.094 -0.102 0.000 1.051 145 V CA 2.300 64.532 62.300 -0.113 0.000 1.036 145 V CB -0.924 30.825 31.823 -0.123 0.000 0.654 145 V HN 0.647 nan 8.190 nan 0.000 0.451 146 Q N -0.608 119.156 119.800 -0.060 0.000 2.084 146 Q HA -0.220 4.116 4.340 -0.006 0.000 0.202 146 Q C 2.079 178.066 176.000 -0.021 0.000 0.978 146 Q CA 1.692 57.468 55.803 -0.045 0.000 0.844 146 Q CB -0.233 28.490 28.738 -0.025 0.000 0.898 146 Q HN 0.602 nan 8.270 nan 0.000 0.426 147 D N -0.073 120.367 120.400 0.067 0.000 2.144 147 D HA -0.115 4.521 4.640 -0.006 0.000 0.200 147 D C 1.867 178.176 176.300 0.014 0.000 0.978 147 D CA 0.805 54.893 54.000 0.147 0.000 0.833 147 D CB -0.223 40.745 40.800 0.280 0.000 0.961 147 D HN 0.264 nan 8.370 nan 0.000 0.470 148 C N 0.588 119.851 119.300 -0.062 0.000 2.435 148 C HA -0.049 4.408 4.460 -0.006 0.000 0.279 148 C C 2.563 177.427 174.990 -0.209 0.000 1.321 148 C CA 0.150 59.069 59.018 -0.164 0.000 1.752 148 C CB -0.649 26.951 27.740 -0.233 0.000 1.959 148 C HN 0.416 nan 8.230 nan 0.000 0.500 149 E N 0.875 120.965 120.200 -0.183 0.000 2.051 149 E HA -0.258 4.089 4.350 -0.006 0.000 0.192 149 E C 2.345 178.832 176.600 -0.189 0.000 0.991 149 E CA 1.199 57.498 56.400 -0.168 0.000 0.799 149 E CB -0.076 29.547 29.700 -0.129 0.000 0.748 149 E HN 0.434 nan 8.360 nan 0.000 0.449 150 R N 0.710 121.063 120.500 -0.245 0.000 2.083 150 R HA -0.123 4.213 4.340 -0.006 0.000 0.237 150 R C 2.030 178.119 176.300 -0.352 0.000 1.137 150 R CA 1.918 57.779 56.100 -0.397 0.000 0.951 150 R CB -0.834 29.002 30.300 -0.774 0.000 0.851 150 R HN 0.197 nan 8.270 nan 0.000 0.434 151 A N 0.464 123.135 122.820 -0.247 0.000 1.908 151 A HA -0.125 4.192 4.320 -0.006 0.000 0.218 151 A C 2.359 179.916 177.584 -0.044 0.000 1.181 151 A CA 1.807 53.812 52.037 -0.054 0.000 0.627 151 A CB -0.654 18.359 19.000 0.021 0.000 0.818 151 A HN 0.417 nan 8.150 nan 0.000 0.445 152 I N -1.016 119.456 120.570 -0.162 0.000 2.315 152 I HA -0.259 3.908 4.170 -0.006 0.000 0.248 152 I C 2.652 178.715 176.117 -0.091 0.000 1.117 152 I CA 1.112 62.289 61.300 -0.205 0.000 1.404 152 I CB -0.305 37.449 38.000 -0.412 0.000 1.071 152 I HN 0.584 nan 8.210 nan 0.000 0.419 153 C N 1.050 120.289 119.300 -0.102 0.000 2.440 153 C HA -0.079 4.377 4.460 -0.006 0.000 0.278 153 C C 2.676 177.635 174.990 -0.052 0.000 1.295 153 C CA 0.545 59.521 59.018 -0.071 0.000 1.738 153 C CB -0.790 26.891 27.740 -0.099 0.000 1.987 153 C HN 0.409 nan 8.230 nan 0.000 0.492 154 I N 0.176 120.708 120.570 -0.065 0.000 2.315 154 I HA -0.048 4.119 4.170 -0.006 0.000 0.248 154 I C 0.234 176.351 176.117 0.000 0.000 1.117 154 I CA 1.627 62.906 61.300 -0.035 0.000 1.404 154 I CB -0.135 37.847 38.000 -0.030 0.000 1.071 154 I HN 0.411 nan 8.210 nan 0.000 0.419 155 D N -0.627 119.792 120.400 0.032 0.000 2.323 155 D HA 0.186 4.823 4.640 -0.006 0.000 0.242 155 D C -2.132 174.239 176.300 0.118 0.000 1.347 155 D CA -1.797 52.239 54.000 0.060 0.000 0.988 155 D CB 1.356 42.180 40.800 0.040 0.000 1.314 155 D HN -0.204 nan 8.370 nan 0.000 0.564 156 P HA 0.009 nan 4.420 nan 0.000 0.226 156 P C 0.640 178.131 177.300 0.318 0.000 1.146 156 P CA 0.733 63.952 63.100 0.197 0.000 0.773 156 P CB 0.367 32.147 31.700 0.133 0.000 0.772 157 A N -2.598 120.363 122.820 0.235 0.000 2.387 157 A HA 0.041 4.357 4.320 -0.006 0.000 0.234 157 A C 0.289 178.063 177.584 0.316 0.000 1.253 157 A CA -0.175 51.997 52.037 0.225 0.000 0.894 157 A CB -0.866 18.202 19.000 0.114 0.000 0.963 157 A HN 0.016 nan 8.150 nan 0.000 0.508 158 Y N 2.747 123.167 120.300 0.201 0.000 2.573 158 Y HA 0.155 4.701 4.550 -0.007 0.000 0.346 158 Y C 1.723 177.796 175.900 0.287 0.000 1.198 158 Y CA -0.822 57.374 58.100 0.161 0.000 1.627 158 Y CB -0.422 38.075 38.460 0.061 0.000 1.457 158 Y HN 0.430 nan 8.280 nan 0.000 0.483 159 S N 2.824 118.838 115.700 0.522 0.000 2.370 159 S HA -0.258 4.209 4.470 -0.006 0.000 0.226 159 S C 2.029 176.795 174.600 0.276 0.000 1.033 159 S CA 1.423 59.863 58.200 0.400 0.000 1.011 159 S CB -0.115 63.282 63.200 0.329 0.000 0.852 159 S HN 0.475 nan 8.310 nan 0.000 0.457 160 K N 2.308 122.841 120.400 0.221 0.000 2.152 160 K HA 0.162 4.478 4.320 -0.006 0.000 0.206 160 K C 2.076 178.533 176.600 -0.238 0.000 1.048 160 K CA 1.313 57.633 56.287 0.054 0.000 0.933 160 K CB -1.058 31.486 32.500 0.073 0.000 0.721 160 K HN 0.475 nan 8.250 nan 0.000 0.447 161 A N -0.734 121.754 122.820 -0.553 0.000 1.930 161 A HA -0.102 4.214 4.320 -0.006 0.000 0.217 161 A C 1.928 179.329 177.584 -0.306 0.000 1.175 161 A CA 1.248 52.978 52.037 -0.512 0.000 0.627 161 A CB -0.734 17.895 19.000 -0.619 0.000 0.815 161 A HN 0.391 nan 8.150 nan 0.000 0.443 162 Y N 0.061 120.271 120.300 -0.151 0.000 2.242 162 Y HA -0.021 4.525 4.550 -0.006 0.000 0.291 162 Y C 2.757 178.528 175.900 -0.215 0.000 1.137 162 Y CA 0.970 59.035 58.100 -0.058 0.000 1.181 162 Y CB -0.754 37.696 38.460 -0.016 0.000 0.989 162 Y HN 0.330 nan 8.280 nan 0.000 0.527 163 G N -0.085 108.611 108.800 -0.174 0.000 2.421 163 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.216 163 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.216 163 G C 1.723 176.554 174.900 -0.114 0.000 1.171 163 G CA 0.696 45.596 45.100 -0.334 0.000 0.775 163 G HN 0.274 nan 8.290 nan 0.000 0.543 164 R N -0.833 119.615 120.500 -0.088 0.000 2.115 164 R HA 0.027 4.363 4.340 -0.006 0.000 0.230 164 R C 2.428 178.632 176.300 -0.161 0.000 1.111 164 R CA 1.322 57.381 56.100 -0.068 0.000 0.976 164 R CB -0.335 29.922 30.300 -0.072 0.000 0.870 164 R HN 0.410 nan 8.270 nan 0.000 0.445 165 M N 0.440 119.876 119.600 -0.273 0.000 2.175 165 M HA -0.009 4.467 4.480 -0.006 0.000 0.264 165 M C 1.963 177.967 176.300 -0.494 0.000 1.063 165 M CA 1.809 56.847 55.300 -0.436 0.000 1.119 165 M CB -0.571 31.616 32.600 -0.687 0.000 1.377 165 M HN 0.106 nan 8.290 nan 0.000 0.415 166 G N 0.079 108.541 108.800 -0.563 0.000 2.402 166 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.216 166 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.216 166 G C 1.427 175.984 174.900 -0.572 0.000 1.162 166 G CA 1.024 45.553 45.100 -0.952 0.000 0.777 166 G HN 0.481 nan 8.290 nan 0.000 0.539 167 L N 1.368 122.464 121.223 -0.212 0.000 2.046 167 L HA 0.143 4.479 4.340 -0.006 0.000 0.208 167 L C 3.069 179.889 176.870 -0.082 0.000 1.077 167 L CA 2.122 56.989 54.840 0.046 0.000 0.747 167 L CB -0.711 41.423 42.059 0.126 0.000 0.896 167 L HN 0.238 nan 8.230 nan 0.000 0.432 168 A N -0.663 122.097 122.820 -0.100 0.000 1.877 168 A HA -0.155 4.162 4.320 -0.006 0.000 0.216 168 A C 2.258 179.725 177.584 -0.196 0.000 1.186 168 A CA 1.890 53.886 52.037 -0.068 0.000 0.620 168 A CB -0.860 18.136 19.000 -0.007 0.000 0.822 168 A HN 0.479 nan 8.150 nan 0.000 0.443 169 L N -0.828 120.256 121.223 -0.232 0.000 2.017 169 L HA -0.172 4.165 4.340 -0.006 0.000 0.208 169 L C 2.916 179.629 176.870 -0.261 0.000 1.073 169 L CA 1.580 56.278 54.840 -0.238 0.000 0.745 169 L CB -0.548 41.359 42.059 -0.253 0.000 0.894 169 L HN 0.483 nan 8.230 nan 0.000 0.432 170 S N -0.611 114.962 115.700 -0.211 0.000 2.370 170 S HA -0.181 4.285 4.470 -0.006 0.000 0.226 170 S C 2.114 176.564 174.600 -0.250 0.000 1.033 170 S CA 1.753 59.860 58.200 -0.154 0.000 1.011 170 S CB -0.098 63.161 63.200 0.098 0.000 0.852 170 S HN 0.407 nan 8.310 nan 0.000 0.457 171 S N 0.886 116.358 115.700 -0.379 0.000 2.474 171 S HA 0.154 4.620 4.470 -0.006 0.000 0.235 171 S C 1.313 175.614 174.600 -0.497 0.000 0.997 171 S CA 0.599 58.418 58.200 -0.636 0.000 0.949 171 S CB -0.179 62.052 63.200 -1.615 0.000 0.766 171 S HN 0.469 nan 8.310 nan 0.000 0.517 172 L N 1.172 122.179 121.223 -0.360 0.000 2.628 172 L HA 0.247 4.584 4.340 -0.006 0.000 0.229 172 L C 0.095 176.827 176.870 -0.229 0.000 1.137 172 L CA -0.118 54.595 54.840 -0.210 0.000 0.909 172 L CB -0.261 41.713 42.059 -0.143 0.000 1.137 172 L HN 0.184 nan 8.230 nan 0.000 0.470 173 N N 0.321 118.800 118.700 -0.370 0.000 2.782 173 N HA -0.183 4.553 4.740 -0.006 0.000 0.251 173 N C -0.012 175.123 175.510 -0.625 0.000 1.101 173 N CA 0.914 53.622 53.050 -0.571 0.000 0.764 173 N CB -1.067 37.331 38.487 -0.149 0.000 1.122 173 N HN 0.418 nan 8.380 nan 0.000 0.561 174 K N 0.549 120.657 120.400 -0.485 0.000 2.765 174 K HA 0.159 4.475 4.320 -0.006 0.000 0.246 174 K C 0.683 177.138 176.600 -0.242 0.000 1.254 174 K CA -0.249 55.878 56.287 -0.266 0.000 1.219 174 K CB -0.019 32.384 32.500 -0.163 0.000 1.747 174 K HN 0.374 nan 8.250 nan 0.000 0.372 175 H N -0.415 118.657 119.070 0.002 0.000 2.352 175 H HA -0.170 4.382 4.556 -0.006 0.000 0.299 175 H C 2.006 177.361 175.328 0.044 0.000 1.097 175 H CA 1.418 57.484 56.048 0.029 0.000 1.311 175 H CB 0.084 29.863 29.762 0.027 0.000 1.377 175 H HN 0.067 nan 8.280 nan 0.000 0.504 176 V N 1.063 121.055 119.914 0.130 0.000 2.255 176 V HA -0.260 3.856 4.120 -0.006 0.000 0.247 176 V C 2.085 178.226 176.094 0.078 0.000 1.051 176 V CA 2.147 64.502 62.300 0.091 0.000 1.018 176 V CB -0.431 31.428 31.823 0.060 0.000 0.641 176 V HN 0.391 nan 8.190 nan 0.000 0.445 177 E N 0.810 121.046 120.200 0.060 0.000 2.118 177 E HA -0.155 4.192 4.350 -0.006 0.000 0.195 177 E C 2.223 178.906 176.600 0.138 0.000 0.992 177 E CA 1.514 57.971 56.400 0.096 0.000 0.804 177 E CB -0.773 28.968 29.700 0.068 0.000 0.741 177 E HN 0.585 nan 8.360 nan 0.000 0.458 178 A N 0.589 123.437 122.820 0.046 0.000 1.877 178 A HA -0.178 4.138 4.320 -0.006 0.000 0.216 178 A C 2.506 180.118 177.584 0.047 0.000 1.186 178 A CA 1.592 53.602 52.037 -0.045 0.000 0.620 178 A CB -0.867 18.118 19.000 -0.026 0.000 0.822 178 A HN 0.155 nan 8.150 nan 0.000 0.443 179 V N -0.006 120.017 119.914 0.183 0.000 2.332 179 V HA -0.309 3.807 4.120 -0.006 0.000 0.248 179 V C 3.059 179.237 176.094 0.141 0.000 1.055 179 V CA 2.081 64.519 62.300 0.229 0.000 1.038 179 V CB -1.353 30.564 31.823 0.156 0.000 0.651 179 V HN 0.640 nan 8.190 nan 0.000 0.450 180 A N -1.134 121.729 122.820 0.072 0.000 1.883 180 A HA -0.250 4.066 4.320 -0.006 0.000 0.217 180 A C 2.071 179.597 177.584 -0.096 0.000 1.186 180 A CA 2.097 54.115 52.037 -0.031 0.000 0.624 180 A CB -0.780 18.171 19.000 -0.083 0.000 0.822 180 A HN 0.582 nan 8.150 nan 0.000 0.444 181 Y N -2.087 118.172 120.300 -0.069 0.000 2.263 181 Y HA -0.173 4.373 4.550 -0.006 0.000 0.292 181 Y C 2.312 178.144 175.900 -0.112 0.000 1.130 181 Y CA 1.635 59.685 58.100 -0.083 0.000 1.179 181 Y CB -0.479 37.883 38.460 -0.164 0.000 0.998 181 Y HN 0.393 nan 8.280 nan 0.000 0.532 182 Y N 0.306 120.649 120.300 0.072 0.000 2.224 182 Y HA -0.218 4.329 4.550 -0.007 0.000 0.289 182 Y C 2.171 178.039 175.900 -0.053 0.000 1.146 182 Y CA 1.068 59.148 58.100 -0.034 0.000 1.182 182 Y CB -0.543 37.926 38.460 0.014 0.000 0.983 182 Y HN 0.036 nan 8.280 nan 0.000 0.524 183 K N -0.363 120.108 120.400 0.118 0.000 2.057 183 K HA -0.157 4.159 4.320 -0.006 0.000 0.206 183 K C 2.199 178.765 176.600 -0.056 0.000 1.050 183 K CA 0.994 57.300 56.287 0.032 0.000 0.935 183 K CB -0.075 32.431 32.500 0.010 0.000 0.715 183 K HN -0.039 nan 8.250 nan 0.000 0.439 184 K N 1.248 121.557 120.400 -0.150 0.000 2.057 184 K HA -0.056 4.260 4.320 -0.006 0.000 0.207 184 K C 2.023 178.424 176.600 -0.332 0.000 1.049 184 K CA 1.501 57.595 56.287 -0.323 0.000 0.931 184 K CB -0.335 31.830 32.500 -0.558 0.000 0.714 184 K HN 0.123 nan 8.250 nan 0.000 0.440 185 A N 1.191 123.870 122.820 -0.234 0.000 1.883 185 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 185 A C 2.410 180.013 177.584 0.031 0.000 1.186 185 A CA 1.495 53.432 52.037 -0.167 0.000 0.624 185 A CB -0.665 18.072 19.000 -0.437 0.000 0.822 185 A HN 0.301 nan 8.150 nan 0.000 0.444 186 L N -0.850 120.426 121.223 0.088 0.000 2.141 186 L HA -0.175 4.162 4.340 -0.006 0.000 0.209 186 L C 2.622 179.540 176.870 0.080 0.000 1.094 186 L CA 1.604 56.550 54.840 0.177 0.000 0.763 186 L CB -0.396 41.754 42.059 0.151 0.000 0.908 186 L HN 0.626 nan 8.230 nan 0.000 0.437 187 E N 0.566 120.768 120.200 0.004 0.000 2.204 187 E HA -0.208 4.138 4.350 -0.006 0.000 0.195 187 E C 2.169 178.761 176.600 -0.013 0.000 0.990 187 E CA 0.958 57.344 56.400 -0.023 0.000 0.821 187 E CB 0.095 29.749 29.700 -0.077 0.000 0.750 187 E HN 0.522 nan 8.360 nan 0.000 0.477 188 L N -0.255 120.962 121.223 -0.009 0.000 2.307 188 L HA 0.093 4.430 4.340 -0.006 0.000 0.211 188 L C 0.557 177.479 176.870 0.086 0.000 1.099 188 L CA 0.342 55.197 54.840 0.025 0.000 0.816 188 L CB 0.420 42.488 42.059 0.016 0.000 0.952 188 L HN 0.006 nan 8.230 nan 0.000 0.455 189 D N -1.174 119.307 120.400 0.134 0.000 2.429 189 D HA 0.193 4.829 4.640 -0.006 0.000 0.255 189 D C -2.014 174.366 176.300 0.133 0.000 1.257 189 D CA -1.603 52.485 54.000 0.147 0.000 0.890 189 D CB 1.276 42.213 40.800 0.228 0.000 1.267 189 D HN -0.207 nan 8.370 nan 0.000 0.521 190 P HA -0.066 nan 4.420 nan 0.000 0.217 190 P C 0.699 178.019 177.300 0.034 0.000 1.150 190 P CA 0.842 63.975 63.100 0.056 0.000 0.832 190 P CB 0.363 32.083 31.700 0.034 0.000 0.787 191 D N -1.732 118.676 120.400 0.014 0.000 2.269 191 D HA -0.072 4.565 4.640 -0.006 0.000 0.208 191 D C 0.764 177.036 176.300 -0.047 0.000 0.963 191 D CA 0.539 54.532 54.000 -0.011 0.000 0.864 191 D CB -0.803 39.989 40.800 -0.013 0.000 0.936 191 D HN 0.152 nan 8.370 nan 0.000 0.505 192 N N 2.174 120.821 118.700 -0.089 0.000 2.374 192 N HA -0.109 4.628 4.740 -0.006 0.000 0.269 192 N C 0.911 176.316 175.510 -0.174 0.000 1.310 192 N CA 0.415 53.323 53.050 -0.238 0.000 0.877 192 N CB 0.859 38.985 38.487 -0.601 0.000 1.096 192 N HN 0.066 nan 8.380 nan 0.000 0.484 193 E N 2.251 122.363 120.200 -0.147 0.000 2.230 193 E HA -0.046 4.300 4.350 -0.006 0.000 0.192 193 E C 1.296 177.848 176.600 -0.080 0.000 0.987 193 E CA 0.764 57.114 56.400 -0.084 0.000 0.841 193 E CB -0.103 29.561 29.700 -0.059 0.000 0.783 193 E HN 0.606 nan 8.360 nan 0.000 0.481 194 T N 0.946 115.420 114.554 -0.133 0.000 2.746 194 T HA -0.139 4.208 4.350 -0.006 0.000 0.267 194 T C 1.805 176.547 174.700 0.070 0.000 1.039 194 T CA 1.153 63.222 62.100 -0.050 0.000 1.142 194 T CB -0.396 68.433 68.868 -0.064 0.000 0.866 194 T HN 0.342 nan 8.240 nan 0.000 0.444 195 Y N 1.313 121.603 120.300 -0.017 0.000 2.200 195 Y HA -0.064 4.482 4.550 -0.006 0.000 0.290 195 Y C 2.674 178.467 175.900 -0.177 0.000 1.137 195 Y CA 0.429 58.498 58.100 -0.052 0.000 1.163 195 Y CB -0.148 38.356 38.460 0.073 0.000 0.988 195 Y HN 0.157 nan 8.280 nan 0.000 0.518 196 K N 0.234 120.669 120.400 0.058 0.000 2.063 196 K HA -0.148 4.168 4.320 -0.006 0.000 0.208 196 K C 2.274 178.828 176.600 -0.076 0.000 1.048 196 K CA 1.682 57.962 56.287 -0.012 0.000 0.928 196 K CB -0.272 32.225 32.500 -0.005 0.000 0.713 196 K HN 0.097 nan 8.250 nan 0.000 0.442 197 S N 1.336 116.991 115.700 -0.074 0.000 2.343 197 S HA -0.093 4.373 4.470 -0.006 0.000 0.219 197 S C 1.630 176.142 174.600 -0.148 0.000 1.033 197 S CA 1.221 59.371 58.200 -0.083 0.000 1.014 197 S CB -0.338 62.832 63.200 -0.050 0.000 0.915 197 S HN 0.301 nan 8.310 nan 0.000 0.435 198 N N 1.505 120.066 118.700 -0.231 0.000 2.289 198 N HA -0.062 4.674 4.740 -0.006 0.000 0.184 198 N C 1.618 176.744 175.510 -0.641 0.000 1.016 198 N CA 0.577 53.398 53.050 -0.382 0.000 0.872 198 N CB -0.504 37.724 38.487 -0.432 0.000 0.973 198 N HN 0.243 nan 8.380 nan 0.000 0.433 199 L N 1.851 122.668 121.223 -0.678 0.000 2.027 199 L HA -0.097 4.239 4.340 -0.006 0.000 0.206 199 L C 2.240 179.025 176.870 -0.141 0.000 1.074 199 L CA 1.817 56.411 54.840 -0.409 0.000 0.745 199 L CB -0.781 41.163 42.059 -0.192 0.000 0.898 199 L HN -0.115 nan 8.230 nan 0.000 0.433 200 K N 0.188 120.516 120.400 -0.119 0.000 2.074 200 K HA -0.171 4.145 4.320 -0.006 0.000 0.209 200 K C 1.965 178.534 176.600 -0.052 0.000 1.048 200 K CA 2.195 58.445 56.287 -0.062 0.000 0.926 200 K CB -0.578 31.889 32.500 -0.054 0.000 0.713 200 K HN 0.503 nan 8.250 nan 0.000 0.444 201 I N 0.245 120.777 120.570 -0.065 0.000 2.208 201 I HA -0.291 3.875 4.170 -0.006 0.000 0.245 201 I C 2.303 178.413 176.117 -0.013 0.000 1.097 201 I CA 1.316 62.594 61.300 -0.037 0.000 1.363 201 I CB -0.474 37.510 38.000 -0.026 0.000 1.051 201 I HN 0.299 nan 8.210 nan 0.000 0.413 202 A N 0.639 123.482 122.820 0.039 0.000 1.898 202 A HA -0.188 4.128 4.320 -0.006 0.000 0.216 202 A C 2.190 179.800 177.584 0.042 0.000 1.181 202 A CA 1.452 53.571 52.037 0.137 0.000 0.620 202 A CB -0.534 18.647 19.000 0.302 0.000 0.819 202 A HN 0.451 nan 8.150 nan 0.000 0.442 203 E N -0.008 120.208 120.200 0.028 0.000 2.110 203 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 203 E C 1.934 178.513 176.600 -0.035 0.000 0.988 203 E CA 1.063 57.467 56.400 0.008 0.000 0.804 203 E CB -0.323 29.382 29.700 0.008 0.000 0.745 203 E HN 0.608 nan 8.360 nan 0.000 0.458 204 L N 0.960 122.152 121.223 -0.052 0.000 2.027 204 L HA -0.182 4.154 4.340 -0.006 0.000 0.206 204 L C 2.382 179.183 176.870 -0.116 0.000 1.074 204 L CA 1.308 56.108 54.840 -0.067 0.000 0.745 204 L CB -0.241 41.784 42.059 -0.057 0.000 0.898 204 L HN 0.025 nan 8.230 nan 0.000 0.433 205 K N -0.444 119.837 120.400 -0.199 0.000 2.211 205 K HA -0.157 4.159 4.320 -0.006 0.000 0.203 205 K C 1.924 178.286 176.600 -0.396 0.000 1.050 205 K CA 0.744 56.811 56.287 -0.367 0.000 0.945 205 K CB -0.086 32.003 32.500 -0.686 0.000 0.732 205 K HN 0.084 nan 8.250 nan 0.000 0.451 206 L N 1.832 122.899 121.223 -0.261 0.000 2.156 206 L HA -0.108 4.228 4.340 -0.006 0.000 0.208 206 L C 1.355 178.193 176.870 -0.054 0.000 1.095 206 L CA 1.492 56.271 54.840 -0.102 0.000 0.770 206 L CB -0.250 41.812 42.059 0.005 0.000 0.914 206 L HN 0.045 nan 8.230 nan 0.000 0.439 207 R N 0.110 120.576 120.500 -0.057 0.000 3.385 207 R HA 0.127 4.463 4.340 -0.006 0.000 0.236 207 R C -0.387 175.891 176.300 -0.036 0.000 1.663 207 R CA 0.428 56.508 56.100 -0.034 0.000 1.444 207 R CB -0.809 29.474 30.300 -0.028 0.000 1.218 207 R HN 0.399 nan 8.270 nan 0.000 0.575 208 E N 0.386 120.562 120.200 -0.041 0.000 4.090 208 E HA 0.419 4.766 4.350 -0.006 0.000 0.235 208 E C -1.146 175.447 176.600 -0.012 0.000 1.187 208 E CA -0.332 56.050 56.400 -0.031 0.000 1.308 208 E CB 1.355 31.026 29.700 -0.049 0.000 1.222 208 E HN 0.496 nan 8.360 nan 0.000 0.414 209 A N 0.000 122.820 122.820 -0.001 0.000 2.254 209 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 209 A CA 0.000 nan 52.037 nan 0.000 0.836 209 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486